Regulation of Catalytic Sites and Electrocatalytic Interface

Electrocatalysis is central to sustainable energy conversion and chemical production, yet its efficiency depends not only on the intrinsic properties of catalytic sites but also on the local environment where these sites operate. The electrode–electrolyte interface governs charge transfer, intermediate adsorption, and product selectivity, while catalytic sites determine reaction pathways and kinetics. Recent advances in nanostructured catalysts, surface modification, and electrolyte engineering have enabled more precise control over both active sites and interfacial properties. In parallel, in situ/operando spectroscopic and microscopic techniques now allow direct observation of dynamic changes at catalytic sites and interfaces under reaction conditions. These developments provide new opportunities to move beyond empirical catalyst screening and toward rational design based on a deeper understanding of how catalytic sites and their surrounding interface collectively dictate performance.Despite significant progress, the relationship between catalytic site structure and interfacial environment remains incompletely understood. Many electrocatalytic systems still suffer from limited selectivity, poor stability, and a lack of clear structure–activity relationships. A major challenge is that catalytic sites do not function in isolation; their activity and selectivity can be strongly modulated by the local interfacial microenvironment, including electric fields, ions, solvents, and adsorbed species. Conversely, interfacial properties are themselves influenced by the nature and distribution of catalytic sites. This Research Topic aims to address these interconnected problems by bringing together experimental and theoretical studies that focus on the regulation of catalytic sites and electrocatalytic interfaces. We encourage contributions that reveal how interfacial engineering can be used to optimize active sites, how site structure determines interfacial behavior, and how in situ/operando methods can bridge the gap between model systems and practical catalysts. By integrating catalyst design, interface science, and advanced characterization, this collection will highlight recent advances and define future directions for the rational regulation of catalytic sites and their electrochemical interfaces.This Research Topic welcomes Original Research, Reviews, Mini Reviews, and Perspectives. Specific themes include, but are not limited to: • rational design and regulation of catalytic active sites at electrode surfaces; • engineering of the electrode-electrolyte interface, including local microenvironment, electric field, and ion/solvent effects; • in situ/operando spectroscopy and microscopy for probing catalytic sites and interfacial dynamics; • theoretical modeling and machine learning to establish structure–activity relationships; • application of these concepts to reactions such as water splitting, oxygen reduction/evolution, CO2 reduction, nitrogen reduction, and organic electrosynthesis. Manuscripts should provide clear mechanistic insight or demonstrate significant advances in the regulation of catalytic sites and/or interfacial properties. Purely descriptive studies without performance benchmarking or mechanistic analysis are discouraged. Authors may submit abstracts for preliminary feedback, and all manuscripts will undergo standard peer review. Topic editors: Huicong Xia, Li Fu, Changli Chen Source: https://www.frontiersin.org/research-topics/87261/regulation-of-catalytic-sites-and-electrocatalytic-interface